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MMsINC code: MMs00625223

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

Oc1c(cccc1C)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C15H13NO5/c1-10-4-2-7-13(14(10)17)15(18)21-9-11-5-3-6-12(8-11)16(19)20/h2-8,17H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0616 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.12326	SlogP: 3.23222	Reactive groups: 0

Topological Properties
Globularity: 0.0801901	Sterimol/B1: 3.72014	Sterimol/B2: 4.36929	Sterimol/B3: 4.5681
Sterimol/B4: 4.89064	Sterimol/L: 16.2435

Surface and Volume Properties
Accessible surface: 520.072	Positive charged surface: 269.097	Negative charged surface: 250.975	Volume: 258.875
Hydrophobic surface: 367.408	Hydrophilic surface: 152.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.